3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide

C22H27N3O6S — CID 42912394

IUPAC3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O6S/c1-15(17-13-19(29-2)21(31-4)20(14-17)30-3)23-24-22(26)16-8-7-9-18(12-16)32(27,28)25-10-5-6-11-25/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,24,26)/b23-15+
InChIKeyKWNPBYMMOARGEQ-HZHRSRAPSA-N
MW461.54 g/mol
LogP2.65
Rot. Bonds8

About 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide

3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide (PubChem CID 42912394) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide
PubChem CID42912394
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O6S/c1-15(17-13-19(29-2)21(31-4)20(14-17)30-3)23-24-22(26)16-8-7-9-18(12-16)32(27,28)25-10-5-6-11-25/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,24,26)/b23-15+
InChIKeyKWNPBYMMOARGEQ-HZHRSRAPSA-N
XLogP2.65
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide?
The IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide (CID 42912394) is 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide is COc1cc(/C(C)=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(OC)c1OC.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide?
The InChIKey is KWNPBYMMOARGEQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-15(17-13-19(29-2)21(31-4)20(14-17)30-3)23-24-22(26)16-8-7-9-18(12-16)32(27,28)25-10-5-6-11-25/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,24,26)/b23-15+.
What are the key properties of 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide?
3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide has a molecular weight of 461.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonyl-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 42912394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).